ethyl 2-methyl-2-(methylsulfanyl)propanoate

• ChemBase ID: 295838
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: CCOC(=O)C(C)(C)SC
• Canonical SMILES: CCOC(=O)C(SC)(C)C
• InChI: InChI=1S/C7H14O2S/c1-5-9-6(8)7(2,3)10-4/h5H2,1-4H3
• InChIKey: JLURSSXMQSLZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-2-(methylsulfanyl)propanoate
• IUPAC Traditional name: ethyl 2-methyl-2-(methylsulfanyl)propanoate
• Synonyms: Ethyl 2-(methylthio)isobutyrate; 2-Methyl-2-(methylthio)propionic acid ethyl ester; Ethyl 2-methyl-2-(methylthio)propionate; 2-甲基-2-(甲基硫代)丙酸乙酯

Database IDs

• CAS Number: 49773-24-2
• EC Number: 256-483-5
• MDL Number: MFCD00053099
• PubChem SID: 180681369
• PubChem CID: 3016499

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.894461
• LogD (pH = 7.4): 1.894461
• Log P: 1.894461
• Molar Refractivity: 43.8488 cm^3
• Polarizability: 17.459057 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%